(2S)-2-methyl-4-(3-pentafluorophenoxyphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 192911
• Molecular Formular: C26H16F5N3O3
• Molecular Mass: 513.415556
• Monoisotopic Mass: 513.11118249
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(Oc3c(c(c(c(c3F)F)F)F)F)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Fc1c(Oc2cccc(c2)N2C(=O)N3[C@@](C2=O)(C)c2[nH]c4c(c2CC3)cccc4)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C26H16F5N3O3/c1-26-23-15(14-7-2-3-8-16(14)32-23)9-10-33(26)25(36)34(24(26)35)12-5-4-6-13(11-12)37-22-20(30)18(28)17(27)19(29)21(22)31/h2-8,11,32H,9-10H2,1H3/t26-/m0/s1
• InChIKey: SAESUMDRGKFPRT-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-(3-pentafluorophenoxyphenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-2-methyl-4-(3-pentafluorophenoxyphenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164248821
• PubChem CID: 6573425

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.296734
• LogD (pH = 7.4): 5.296734
• Log P: 5.296734
• Molar Refractivity: 121.2847 cm^3
• Polarizability: 45.999016 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds